(5aS,9aS)-2-methyl-4,5,5a,6,7,8,9,9a-octahydro-3H-imidazo[4,5-f]quinoline

C11H17N3 — CID 136589279

IUPAC(5aS,9aS)-2-methyl-4,5,5a,6,7,8,9,9a-octahydro-3H-imidazo[4,5-f]quinoline
SMILESCc1nc2c([nH]1)CC[C@@H]1NCCC[C@H]21
InChIInChI=1S/C11H17N3/c1-7-13-10-5-4-9-8(11(10)14-7)3-2-6-12-9/h8-9,12H,2-6H2,1H3,(H,13,14)/t8-,9-/m0/s1
InChIKeyCAQAYUMAHGRIPK-IUCAKERBSA-N
MW191.28 g/mol
LogP1.50
Rot. Bonds

About (5aS,9aS)-2-methyl-4,5,5a,6,7,8,9,9a-octahydro-3H-imidazo[4,5-f]quinoline

(5aS,9aS)-2-methyl-4,5,5a,6,7,8,9,9a-octahydro-3H-imidazo[4,5-f]quinoline (PubChem CID 136589279) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is (5aS,9aS)-2-methyl-4,5,5a,6,7,8,9,9a-octahydro-3H-imidazo[4,5-f]quinoline.

Molecular Properties

Compound Name(5aS,9aS)-2-methyl-4,5,5a,6,7,8,9,9a-octahydro-3H-imidazo[4,5-f]quinoline
PubChem CID136589279
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name(5aS,9aS)-2-methyl-4,5,5a,6,7,8,9,9a-octahydro-3H-imidazo[4,5-f]quinoline
SMILESCc1nc2c([nH]1)CC[C@@H]1NCCC[C@H]21
InChIInChI=1S/C11H17N3/c1-7-13-10-5-4-9-8(11(10)14-7)3-2-6-12-9/h8-9,12H,2-6H2,1H3,(H,13,14)/t8-,9-/m0/s1
InChIKeyCAQAYUMAHGRIPK-IUCAKERBSA-N
XLogP1.50
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5aS,9aS)-2-methyl-4,5,5a,6,7,8,9,9a-octahydro-3H-imidazo[4,5-f]quinoline?
The IUPAC name of (5aS,9aS)-2-methyl-4,5,5a,6,7,8,9,9a-octahydro-3H-imidazo[4,5-f]quinoline (CID 136589279) is (5aS,9aS)-2-methyl-4,5,5a,6,7,8,9,9a-octahydro-3H-imidazo[4,5-f]quinoline.
What is the SMILES notation for (5aS,9aS)-2-methyl-4,5,5a,6,7,8,9,9a-octahydro-3H-imidazo[4,5-f]quinoline?
The canonical SMILES for (5aS,9aS)-2-methyl-4,5,5a,6,7,8,9,9a-octahydro-3H-imidazo[4,5-f]quinoline is Cc1nc2c([nH]1)CC[C@@H]1NCCC[C@H]21.
What is the InChIKey of (5aS,9aS)-2-methyl-4,5,5a,6,7,8,9,9a-octahydro-3H-imidazo[4,5-f]quinoline?
The InChIKey is CAQAYUMAHGRIPK-IUCAKERBSA-N. The full InChI is InChI=1S/C11H17N3/c1-7-13-10-5-4-9-8(11(10)14-7)3-2-6-12-9/h8-9,12H,2-6H2,1H3,(H,13,14)/t8-,9-/m0/s1.
What are the key properties of (5aS,9aS)-2-methyl-4,5,5a,6,7,8,9,9a-octahydro-3H-imidazo[4,5-f]quinoline?
(5aS,9aS)-2-methyl-4,5,5a,6,7,8,9,9a-octahydro-3H-imidazo[4,5-f]quinoline has a molecular weight of 191.28 g/mol, XLogP of 1.50, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS)-2-methyl-4,5,5a,6,7,8,9,9a-octahydro-3H-imidazo[4,5-f]quinoline is sourced from PubChem (CID 136589279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).